A Class For Solving Chemistry Systems Based On Sparse Matrices. More...

Inheritance diagram for NTPoly::GeometryOptimization:

Static Public Member Functions
static void	PurificationExtrapolate (const Matrix_ps &PreviousDensity, const Matrix_ps &Overlap, const double trace, Matrix_ps &NewDensity, const SolverParameters &solver_parameters)

static void	LowdinExtrapolate (const Matrix_ps &PreviousDensity, const Matrix_ps &OldOverlap, const Matrix_ps &NewOverlap, Matrix_ps &NewDensity, const SolverParameters &solver_parameters)

Additional Inherited Members
Static Protected Member Functions inherited from NTPoly::SolverBase
static const int *	GetIH (const Matrix_ps &dsm)

static int *	GetIH (Matrix_ps &dsm)

static const int *	GetIH (const SolverParameters &csp)

static int *	GetIH (SolverParameters &csp)

Detailed Description

A Class For Solving Chemistry Systems Based On Sparse Matrices.

Member Function Documentation

void NTPoly::GeometryOptimization::LowdinExtrapolate	(	const Matrix_ps &	PreviousDensity,
		const Matrix_ps &	OldOverlap,
		const Matrix_ps &	NewOverlap,
		Matrix_ps &	NewDensity,
		const SolverParameters &	solver_parameters
	)

static

Create a new guess at the Density Matrix after updating the geometry. Based on the lowdin algorithm in [1] .

Parameters

PreviousDensity	to extrapolate from.
OldOverlap	the overlap matrix of the old geometry.
NewOverlap	the overlap matrix of the new geometry.
NewDensity	the extrapolated density.
solver_parameters	parameters for the solver

void NTPoly::GeometryOptimization::PurificationExtrapolate	(	const Matrix_ps &	PreviousDensity,
		const Matrix_ps &	Overlap,
		const double	trace,
		Matrix_ps &	NewDensity,
		const SolverParameters &	solver_parameters
	)

static

Create a new guess at the Density Matrix after updating the geometry. Based on the purification algorithm in [2] .

Parameters

PreviousDensity	to extrapolate from.
Overlap	the overlap matrix of the new geometry.
trace	of the density matrix (usually the number of electrons).
NewDensity	the extrapolated density.
solver_parameters	parameters for the solver

The documentation for this class was generated from the following files: